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CHEMDIV-ZINC05054065

 MMsINC code: MMs00983928
Type: Neutral
Formula: C25H34N2O3
SMILES:   O(C(=O)c1c(C)c(n(CC(=O)NC2CCCC(C)C2C)c1C)-c1ccccc1)CC
InChI:   InChI=1/C25H34N2O3/c1-6-30-25(29)23-18(4)24(20-12-8-7-9-13-20)27(19(23)5)15-22(28)26-21-14-10-11-16(2)17(21)3/h7-9,12-13,16-17,21H,6,10-11,14-15H2,1-5H3,(H,26,28)/t16-,17+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.558 g/mol  logS: -5.66079  SlogP: 5.15594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801938  Sterimol/B1: 2.17256  Sterimol/B2: 2.39748  Sterimol/B3: 6.28315
  Sterimol/B4: 11.0871  Sterimol/L: 17.6136 
 
 Surface and Volume Properties
  Accessible surface: 718.802  Positive charged surface: 474.574  Negative charged surface: 244.229  Volume: 427.875
  Hydrophobic surface: 599.543  Hydrophilic surface: 119.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.